REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fa7_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVET TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI ETMTADDVVC TKVYVRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.386 177.300 0.143 0.000 1.155 1 P CA 0.000 63.126 63.100 0.044 0.000 0.800 1 P CB 0.000 31.709 31.700 0.015 0.000 0.726 2 N N 0.754 119.522 118.700 0.113 0.000 2.540 2 N HA 0.300 5.042 4.740 0.004 0.000 0.275 2 N C -0.084 175.585 175.510 0.266 0.000 1.053 2 N CA -0.581 52.596 53.050 0.212 0.000 0.876 2 N CB 0.664 39.225 38.487 0.123 0.000 1.284 2 N HN -0.166 8.214 8.380 -0.000 0.000 0.518 3 F N 0.506 120.647 119.950 0.318 0.000 2.748 3 F HA 0.213 4.743 4.527 0.004 0.000 0.299 3 F C 1.276 177.387 175.800 0.518 0.000 1.154 3 F CA 0.125 58.383 58.000 0.430 0.000 1.446 3 F CB 0.050 39.319 39.000 0.449 0.000 1.112 3 F HN 0.270 8.570 8.300 -0.000 0.000 0.584 4 S N 0.406 116.380 115.700 0.457 0.000 2.546 4 S HA 0.454 4.927 4.470 0.004 0.000 0.290 4 S C 0.597 175.323 174.600 0.210 0.000 1.290 4 S CA 0.532 58.910 58.200 0.297 0.000 1.069 4 S CB 0.141 63.425 63.200 0.141 0.000 0.846 4 S HN 0.562 8.872 8.310 -0.000 0.000 0.495 5 G N 3.148 112.029 108.800 0.136 0.000 2.337 5 G HA2 0.199 4.162 3.960 0.004 0.000 0.298 5 G HA3 0.199 4.162 3.960 0.004 0.000 0.298 5 G C -2.007 172.790 174.900 -0.171 0.000 1.335 5 G CA -1.169 43.820 45.100 -0.185 0.000 0.875 5 G HN 0.569 8.859 8.290 -0.000 0.000 0.579 6 N N -0.152 118.363 118.700 -0.308 0.000 2.444 6 N HA 0.589 5.331 4.740 0.004 0.000 0.262 6 N C -1.294 174.070 175.510 -0.244 0.000 0.974 6 N CA -0.237 52.725 53.050 -0.146 0.000 0.933 6 N CB 1.140 39.583 38.487 -0.074 0.000 1.137 6 N HN 0.518 8.898 8.380 -0.000 0.000 0.498 7 W N 2.289 123.593 121.300 0.006 0.000 2.478 7 W HA 0.394 5.056 4.660 0.003 0.000 0.318 7 W C 0.109 176.714 176.519 0.143 0.000 1.062 7 W CA -0.923 56.447 57.345 0.043 0.000 1.210 7 W CB 1.052 30.460 29.460 -0.087 0.000 1.325 7 W HN 0.278 8.458 8.180 -0.000 0.000 0.496 8 K N 3.382 124.015 120.400 0.388 0.000 2.221 8 K HA 0.672 4.994 4.320 0.004 0.000 0.258 8 K C -0.660 176.133 176.600 0.322 0.000 0.944 8 K CA -0.861 55.613 56.287 0.313 0.000 0.823 8 K CB 2.365 34.953 32.500 0.146 0.000 1.113 8 K HN 0.592 8.842 8.250 -0.000 0.000 0.431 9 I N 4.334 125.008 120.570 0.174 0.000 2.634 9 I HA -0.021 4.151 4.170 0.004 0.000 0.284 9 I C 0.866 176.922 176.117 -0.102 0.000 1.124 9 I CA -0.188 60.994 61.300 -0.197 0.000 1.417 9 I CB 0.579 38.391 38.000 -0.314 0.000 1.396 9 I HN 0.888 9.098 8.210 -0.000 0.000 0.571 10 I N 3.416 123.901 120.570 -0.143 0.000 4.471 10 I HA 0.398 4.570 4.170 0.004 0.000 0.326 10 I C 0.388 176.454 176.117 -0.085 0.000 1.300 10 I CA -0.322 60.937 61.300 -0.068 0.000 1.237 10 I CB 0.225 38.217 38.000 -0.014 0.000 1.195 10 I HN 0.414 8.624 8.210 -0.000 0.000 0.427 11 R N 0.695 121.112 120.500 -0.139 0.000 2.707 11 R HA 0.699 5.042 4.340 0.004 0.000 0.272 11 R C -1.329 174.885 176.300 -0.144 0.000 1.011 11 R CA -0.582 55.454 56.100 -0.107 0.000 0.893 11 R CB 2.448 32.707 30.300 -0.069 0.000 1.233 11 R HN 0.150 8.420 8.270 -0.000 0.000 0.464 12 S N 1.031 116.679 115.700 -0.088 0.000 2.562 12 S HA 0.289 4.762 4.470 0.004 0.000 0.274 12 S C -1.919 172.674 174.600 -0.012 0.000 1.160 12 S CA -0.738 57.419 58.200 -0.072 0.000 0.933 12 S CB 1.226 64.371 63.200 -0.092 0.000 1.100 12 S HN 0.649 8.959 8.310 -0.000 0.000 0.468 13 E N 2.826 123.036 120.200 0.017 0.000 2.356 13 E HA 0.577 4.930 4.350 0.004 0.000 0.275 13 E C -0.519 176.125 176.600 0.074 0.000 0.904 13 E CA -0.976 55.448 56.400 0.040 0.000 0.757 13 E CB 0.873 30.587 29.700 0.023 0.000 1.232 13 E HN 0.431 8.791 8.360 -0.000 0.000 0.442 14 N N 0.314 119.058 118.700 0.073 0.000 2.800 14 N HA -0.227 4.516 4.740 0.004 0.000 0.250 14 N C -0.050 175.521 175.510 0.102 0.000 1.078 14 N CA 1.071 54.160 53.050 0.066 0.000 0.804 14 N CB -1.549 36.965 38.487 0.046 0.000 1.135 14 N HN 0.627 9.007 8.380 -0.000 0.000 0.565 15 F N 1.553 121.500 119.950 -0.005 0.000 2.075 15 F HA -0.091 4.438 4.527 0.003 0.000 0.297 15 F C 2.353 178.151 175.800 -0.003 0.000 1.113 15 F CA 2.376 60.374 58.000 -0.004 0.000 1.218 15 F CB -0.308 38.688 39.000 -0.007 0.000 0.984 15 F HN 0.274 8.574 8.300 -0.000 0.000 0.472 16 E N -0.213 119.886 120.200 -0.168 0.000 2.110 16 E HA -0.239 4.113 4.350 0.004 0.000 0.193 16 E C 1.960 178.442 176.600 -0.195 0.000 0.988 16 E CA 1.442 57.680 56.400 -0.269 0.000 0.804 16 E CB -0.085 29.556 29.700 -0.098 0.000 0.745 16 E HN 0.441 8.801 8.360 -0.000 0.000 0.458 17 E N 0.613 120.753 120.200 -0.100 0.000 2.070 17 E HA -0.216 4.136 4.350 0.004 0.000 0.197 17 E C 1.919 178.467 176.600 -0.087 0.000 1.004 17 E CA 1.112 57.471 56.400 -0.069 0.000 0.805 17 E CB -0.334 29.349 29.700 -0.027 0.000 0.744 17 E HN 0.239 8.599 8.360 -0.000 0.000 0.451 18 L N 0.343 121.506 121.223 -0.100 0.000 2.012 18 L HA -0.153 4.189 4.340 0.004 0.000 0.210 18 L C 1.932 178.719 176.870 -0.140 0.000 1.073 18 L CA 1.692 56.476 54.840 -0.092 0.000 0.748 18 L CB -0.470 41.558 42.059 -0.051 0.000 0.891 18 L HN 0.169 8.399 8.230 -0.000 0.000 0.431 19 L N -0.618 120.451 121.223 -0.257 0.000 2.131 19 L HA -0.225 4.118 4.340 0.004 0.000 0.210 19 L C 2.643 179.426 176.870 -0.144 0.000 1.092 19 L CA 1.550 56.250 54.840 -0.234 0.000 0.759 19 L CB -0.653 41.189 42.059 -0.361 0.000 0.903 19 L HN 0.357 8.587 8.230 -0.000 0.000 0.435 20 K N 0.513 120.834 120.400 -0.131 0.000 2.025 20 K HA -0.151 4.172 4.320 0.004 0.000 0.207 20 K C 2.028 178.590 176.600 -0.063 0.000 1.049 20 K CA 1.705 57.941 56.287 -0.086 0.000 0.933 20 K CB -0.022 32.434 32.500 -0.074 0.000 0.714 20 K HN 0.281 8.531 8.250 -0.000 0.000 0.438 21 V N -0.467 119.412 119.914 -0.058 0.000 2.867 21 V HA -0.106 4.017 4.120 0.004 0.000 0.260 21 V C 1.641 177.712 176.094 -0.040 0.000 1.099 21 V CA 1.316 63.591 62.300 -0.042 0.000 1.122 21 V CB -0.544 31.259 31.823 -0.034 0.000 0.708 21 V HN 0.207 8.397 8.190 -0.000 0.000 0.490 22 L N 1.134 122.328 121.223 -0.049 0.000 2.591 22 L HA 0.454 4.796 4.340 0.004 0.000 0.228 22 L C 1.906 178.752 176.870 -0.040 0.000 1.133 22 L CA 0.706 55.521 54.840 -0.042 0.000 0.880 22 L CB -0.430 41.601 42.059 -0.045 0.000 1.033 22 L HN 0.618 8.848 8.230 -0.000 0.000 0.450 23 G N 0.049 108.823 108.800 -0.042 0.000 2.143 23 G HA2 -0.246 3.717 3.960 0.004 0.000 0.249 23 G HA3 -0.246 3.717 3.960 0.004 0.000 0.249 23 G C 0.246 175.122 174.900 -0.039 0.000 0.981 23 G CA 0.017 45.095 45.100 -0.036 0.000 0.665 23 G HN 0.094 8.384 8.290 -0.000 0.000 0.528 24 V N 1.842 121.725 119.914 -0.051 0.000 2.521 24 V HA 0.323 4.445 4.120 0.004 0.000 0.286 24 V C 1.080 177.146 176.094 -0.047 0.000 1.034 24 V CA -0.059 62.210 62.300 -0.051 0.000 1.045 24 V CB 0.487 32.267 31.823 -0.073 0.000 0.974 24 V HN 0.766 8.956 8.190 -0.000 0.000 0.480 25 N N 4.342 123.022 118.700 -0.034 0.000 2.371 25 N HA 0.068 4.810 4.740 0.004 0.000 0.243 25 N C 0.732 176.224 175.510 -0.030 0.000 1.287 25 N CA 0.079 53.112 53.050 -0.028 0.000 0.911 25 N CB 0.986 39.461 38.487 -0.020 0.000 1.142 25 N HN 0.244 8.624 8.380 -0.000 0.000 0.451 26 V N 1.468 121.366 119.914 -0.025 0.000 2.427 26 V HA -0.204 3.919 4.120 0.004 0.000 0.248 26 V C 2.081 178.165 176.094 -0.017 0.000 1.051 26 V CA 1.966 64.251 62.300 -0.024 0.000 1.048 26 V CB -0.812 31.000 31.823 -0.019 0.000 0.666 26 V HN 0.852 9.042 8.190 -0.000 0.000 0.456 27 M N -0.634 118.959 119.600 -0.012 0.000 2.065 27 M HA -0.195 4.287 4.480 0.004 0.000 0.259 27 M C 1.999 178.297 176.300 -0.004 0.000 1.069 27 M CA 2.329 57.626 55.300 -0.005 0.000 1.110 27 M CB -0.242 32.356 32.600 -0.003 0.000 1.328 27 M HN 0.353 8.643 8.290 -0.000 0.000 0.405 28 L N -0.370 120.847 121.223 -0.009 0.000 2.141 28 L HA -0.150 4.193 4.340 0.004 0.000 0.209 28 L C 2.630 179.492 176.870 -0.012 0.000 1.094 28 L CA 0.976 55.812 54.840 -0.007 0.000 0.763 28 L CB -0.672 41.380 42.059 -0.011 0.000 0.908 28 L HN 0.345 8.575 8.230 -0.000 0.000 0.437 29 R N 0.042 120.523 120.500 -0.032 0.000 2.081 29 R HA -0.111 4.232 4.340 0.004 0.000 0.235 29 R C 2.247 178.543 176.300 -0.008 0.000 1.131 29 R CA 0.881 56.948 56.100 -0.055 0.000 0.960 29 R CB -0.223 30.025 30.300 -0.086 0.000 0.856 29 R HN 0.220 8.490 8.270 -0.000 0.000 0.436 30 K N 0.665 121.067 120.400 0.003 0.000 2.097 30 K HA -0.041 4.282 4.320 0.004 0.000 0.205 30 K C 2.057 178.680 176.600 0.038 0.000 1.050 30 K CA 0.831 57.132 56.287 0.023 0.000 0.938 30 K CB -0.196 32.312 32.500 0.014 0.000 0.718 30 K HN 0.165 8.415 8.250 -0.000 0.000 0.442 31 I N 1.188 121.777 120.570 0.031 0.000 2.226 31 I HA -0.193 3.979 4.170 0.004 0.000 0.245 31 I C 2.331 178.487 176.117 0.064 0.000 1.100 31 I CA 1.134 62.457 61.300 0.038 0.000 1.374 31 I CB -1.275 36.742 38.000 0.027 0.000 1.057 31 I HN 0.005 8.215 8.210 -0.000 0.000 0.413 32 A N 0.538 123.407 122.820 0.082 0.000 1.933 32 A HA -0.133 4.190 4.320 0.004 0.000 0.218 32 A C 2.540 180.271 177.584 0.245 0.000 1.175 32 A CA 1.596 53.729 52.037 0.160 0.000 0.628 32 A CB -0.900 18.194 19.000 0.156 0.000 0.814 32 A HN 0.242 8.392 8.150 -0.000 0.000 0.444 33 V N -0.113 119.929 119.914 0.214 0.000 2.295 33 V HA -0.277 3.846 4.120 0.004 0.000 0.246 33 V C 3.071 179.228 176.094 0.105 0.000 1.049 33 V CA 2.029 64.451 62.300 0.204 0.000 1.024 33 V CB -1.250 30.660 31.823 0.144 0.000 0.648 33 V HN 0.620 8.810 8.190 -0.000 0.000 0.447 34 A N -0.076 122.788 122.820 0.074 0.000 1.902 34 A HA -0.097 4.226 4.320 0.004 0.000 0.217 34 A C 2.276 179.882 177.584 0.038 0.000 1.181 34 A CA 2.001 54.066 52.037 0.045 0.000 0.623 34 A CB -0.682 18.339 19.000 0.036 0.000 0.818 34 A HN 0.613 8.763 8.150 -0.000 0.000 0.443 35 A N -1.134 121.716 122.820 0.050 0.000 2.206 35 A HA 0.477 4.799 4.320 0.004 0.000 0.211 35 A C 1.669 179.262 177.584 0.014 0.000 1.158 35 A CA 1.120 53.178 52.037 0.035 0.000 0.761 35 A CB -0.444 18.583 19.000 0.046 0.000 0.801 35 A HN 1.052 9.202 8.150 -0.000 0.000 0.473 36 A N -0.291 122.529 122.820 0.001 0.000 2.610 36 A HA 0.516 4.839 4.320 0.004 0.000 0.286 36 A C 0.527 178.068 177.584 -0.073 0.000 1.306 36 A CA -0.166 51.821 52.037 -0.084 0.000 0.942 36 A CB -0.254 18.598 19.000 -0.246 0.000 1.112 36 A HN 0.170 8.320 8.150 -0.000 0.000 0.527 37 S N 1.687 117.372 115.700 -0.026 0.000 2.531 37 S HA 0.289 4.762 4.470 0.004 0.000 0.279 37 S C 0.490 175.081 174.600 -0.015 0.000 1.305 37 S CA -0.226 57.964 58.200 -0.017 0.000 1.058 37 S CB 0.409 63.608 63.200 -0.001 0.000 0.899 37 S HN 0.415 8.725 8.310 -0.000 0.000 0.493 38 K N 1.652 122.042 120.400 -0.016 0.000 3.419 38 K HA -0.116 4.206 4.320 0.004 0.000 0.272 38 K C -2.635 173.975 176.600 0.017 0.000 0.973 38 K CA 0.071 56.359 56.287 0.001 0.000 0.749 38 K CB -1.552 30.953 32.500 0.008 0.000 1.403 38 K HN 0.444 8.694 8.250 -0.000 0.000 0.456 39 P HA 0.292 4.712 4.420 -0.000 0.000 0.275 39 P C -0.870 176.506 177.300 0.126 0.000 1.227 39 P CA -0.364 62.768 63.100 0.052 0.000 0.781 39 P CB 1.285 33.008 31.700 0.039 0.000 0.906 40 A N 2.986 125.865 122.820 0.097 0.000 2.343 40 A HA 0.551 4.873 4.320 0.004 0.000 0.316 40 A C -0.739 176.884 177.584 0.066 0.000 1.104 40 A CA -0.685 51.421 52.037 0.114 0.000 0.768 40 A CB 1.153 20.200 19.000 0.078 0.000 1.213 40 A HN 0.318 8.468 8.150 -0.000 0.000 0.456 41 V N 2.885 122.833 119.914 0.057 0.000 2.334 41 V HA 0.312 4.434 4.120 0.004 0.000 0.281 41 V C 0.135 176.296 176.094 0.112 0.000 1.016 41 V CA -0.386 61.892 62.300 -0.038 0.000 0.832 41 V CB 1.140 32.759 31.823 -0.341 0.000 0.999 41 V HN 0.955 9.145 8.190 -0.000 0.000 0.439 42 E N 5.616 125.857 120.200 0.068 0.000 2.146 42 E HA 0.546 4.899 4.350 0.004 0.000 0.282 42 E C -1.173 175.502 176.600 0.125 0.000 0.989 42 E CA -0.465 56.012 56.400 0.128 0.000 0.799 42 E CB 1.045 30.813 29.700 0.114 0.000 1.088 42 E HN 0.643 9.003 8.360 -0.000 0.000 0.397 43 I N 4.571 125.289 120.570 0.248 0.000 2.433 43 I HA 0.293 4.466 4.170 0.004 0.000 0.292 43 I C -0.318 175.954 176.117 0.259 0.000 1.001 43 I CA -0.831 60.621 61.300 0.253 0.000 1.119 43 I CB 1.838 40.065 38.000 0.377 0.000 1.289 43 I HN 0.380 8.590 8.210 -0.000 0.000 0.438 44 K N 6.830 127.374 120.400 0.241 0.000 2.425 44 K HA 0.347 4.670 4.320 0.004 0.000 0.259 44 K C -0.890 175.687 176.600 -0.040 0.000 0.978 44 K CA -0.536 55.827 56.287 0.126 0.000 0.883 44 K CB 1.337 33.905 32.500 0.114 0.000 1.110 44 K HN 0.590 8.840 8.250 -0.000 0.000 0.436 45 Q N 3.721 123.441 119.800 -0.133 0.000 2.271 45 Q HA 0.187 4.529 4.340 0.004 0.000 0.258 45 Q C -1.175 174.644 176.000 -0.301 0.000 0.936 45 Q CA -0.436 55.074 55.803 -0.488 0.000 0.909 45 Q CB 1.305 29.773 28.738 -0.449 0.000 1.253 45 Q HN 0.614 8.884 8.270 -0.000 0.000 0.440 46 E N 3.582 123.573 120.200 -0.348 0.000 2.593 46 E HA 0.314 4.666 4.350 0.004 0.000 0.232 46 E C 0.134 176.642 176.600 -0.154 0.000 1.026 46 E CA -0.080 56.211 56.400 -0.182 0.000 0.772 46 E CB 1.220 30.839 29.700 -0.134 0.000 1.310 46 E HN 1.041 9.401 8.360 -0.000 0.000 0.413 47 G N 3.604 112.347 108.800 -0.096 0.000 2.574 47 G HA2 -0.368 3.594 3.960 0.004 0.000 0.301 47 G HA3 -0.368 3.594 3.960 0.004 0.000 0.301 47 G C 0.504 175.440 174.900 0.061 0.000 1.166 47 G CA 0.460 45.560 45.100 -0.001 0.000 0.971 47 G HN 0.534 8.824 8.290 -0.000 0.000 0.542 48 D N 1.481 121.960 120.400 0.132 0.000 2.339 48 D HA 0.282 4.924 4.640 0.004 0.000 0.217 48 D C 0.871 177.274 176.300 0.172 0.000 1.050 48 D CA 0.934 55.118 54.000 0.307 0.000 0.856 48 D CB 0.183 41.173 40.800 0.316 0.000 0.922 48 D HN 0.324 8.694 8.370 -0.000 0.000 0.518 49 T N 0.656 115.155 114.554 -0.091 0.000 2.767 49 T HA 0.397 4.750 4.350 0.004 0.000 0.288 49 T C -0.327 174.101 174.700 -0.453 0.000 0.963 49 T CA -0.280 61.716 62.100 -0.173 0.000 1.019 49 T CB 0.686 69.476 68.868 -0.131 0.000 0.923 49 T HN -0.205 8.035 8.240 -0.000 0.000 0.468 50 F N 2.355 121.947 119.950 -0.597 0.000 2.532 50 F HA 0.515 5.045 4.527 0.004 0.000 0.321 50 F C -0.465 175.048 175.800 -0.479 0.000 1.089 50 F CA -1.274 56.330 58.000 -0.660 0.000 0.926 50 F CB 1.593 39.842 39.000 -1.252 0.000 1.168 50 F HN 0.527 8.827 8.300 -0.000 0.000 0.459 51 Y N 4.390 124.583 120.300 -0.178 0.000 2.350 51 Y HA 0.771 5.323 4.550 0.003 0.000 0.338 51 Y C -1.465 174.426 175.900 -0.015 0.000 0.961 51 Y CA -1.218 56.820 58.100 -0.102 0.000 1.100 51 Y CB 1.017 39.430 38.460 -0.078 0.000 1.179 51 Y HN 0.474 8.754 8.280 -0.000 0.000 0.454 52 I N 7.157 127.392 120.570 -0.558 0.000 2.478 52 I HA 0.358 4.531 4.170 0.004 0.000 0.287 52 I C -1.054 174.714 176.117 -0.582 0.000 1.042 52 I CA -0.919 60.124 61.300 -0.428 0.000 1.067 52 I CB 1.934 39.826 38.000 -0.181 0.000 1.233 52 I HN 0.534 8.744 8.210 -0.000 0.000 0.431 53 K N 4.916 125.017 120.400 -0.498 0.000 2.307 53 K HA 0.518 4.841 4.320 0.004 0.000 0.263 53 K C -0.931 175.576 176.600 -0.154 0.000 0.973 53 K CA -0.302 55.796 56.287 -0.316 0.000 0.846 53 K CB 1.428 33.818 32.500 -0.184 0.000 1.100 53 K HN 0.515 8.765 8.250 -0.000 0.000 0.438 54 T N 2.524 117.001 114.554 -0.129 0.000 2.753 54 T HA 0.269 4.621 4.350 0.004 0.000 0.297 54 T C -0.846 173.828 174.700 -0.043 0.000 0.981 54 T CA -0.450 61.597 62.100 -0.089 0.000 0.956 54 T CB 1.123 69.926 68.868 -0.109 0.000 0.936 54 T HN 0.427 8.667 8.240 -0.000 0.000 0.463 55 S N 2.580 118.270 115.700 -0.016 0.000 2.473 55 S HA 0.752 5.224 4.470 0.004 0.000 0.307 55 S C 0.473 175.077 174.600 0.008 0.000 1.094 55 S CA -0.959 57.242 58.200 0.002 0.000 1.070 55 S CB 1.668 64.878 63.200 0.016 0.000 1.019 55 S HN 0.870 9.180 8.310 -0.000 0.000 0.480 56 T N -1.905 112.651 114.554 0.003 0.000 2.807 56 T HA 0.431 4.783 4.350 0.004 0.000 0.277 56 T C 1.471 176.176 174.700 0.008 0.000 1.006 56 T CA -0.147 61.955 62.100 0.003 0.000 1.006 56 T CB 0.402 69.265 68.868 -0.008 0.000 1.274 56 T HN 0.504 8.744 8.240 -0.000 0.000 0.569 57 T N -1.609 112.949 114.554 0.007 0.000 2.977 57 T HA -0.066 4.287 4.350 0.004 0.000 0.271 57 T C 1.593 176.299 174.700 0.011 0.000 1.105 57 T CA 1.252 63.358 62.100 0.010 0.000 1.116 57 T CB -0.447 68.427 68.868 0.009 0.000 0.878 57 T HN 0.891 9.131 8.240 -0.000 0.000 0.509 58 V N -1.772 118.148 119.914 0.010 0.000 3.431 58 V HA 0.483 4.605 4.120 0.004 0.000 0.255 58 V C -0.136 175.965 176.094 0.012 0.000 1.403 58 V CA -0.291 62.016 62.300 0.012 0.000 1.101 58 V CB 0.561 32.392 31.823 0.014 0.000 0.891 58 V HN 0.417 8.607 8.190 -0.000 0.000 0.446 59 E N 0.282 120.488 120.200 0.010 0.000 2.369 59 E HA 0.663 5.015 4.350 0.004 0.000 0.270 59 E C -1.301 175.302 176.600 0.006 0.000 0.909 59 E CA -0.593 55.813 56.400 0.010 0.000 0.775 59 E CB 2.418 32.124 29.700 0.010 0.000 1.270 59 E HN 0.275 8.635 8.360 -0.000 0.000 0.445 60 T N 1.343 115.902 114.554 0.008 0.000 2.879 60 T HA 0.519 4.872 4.350 0.004 0.000 0.290 60 T C -1.036 173.664 174.700 0.000 0.000 0.993 60 T CA -0.817 61.286 62.100 0.005 0.000 0.975 60 T CB 1.406 70.284 68.868 0.017 0.000 0.981 60 T HN 0.569 8.809 8.240 -0.000 0.000 0.439 61 T N 0.841 115.383 114.554 -0.019 0.000 2.912 61 T HA 0.732 5.084 4.350 0.004 0.000 0.299 61 T C -1.075 173.588 174.700 -0.061 0.000 1.052 61 T CA -1.025 61.060 62.100 -0.025 0.000 0.996 61 T CB 2.227 71.078 68.868 -0.028 0.000 1.070 61 T HN 0.480 8.720 8.240 -0.000 0.000 0.465 62 E N 1.679 121.852 120.200 -0.044 0.000 2.234 62 E HA 0.621 4.973 4.350 0.004 0.000 0.266 62 E C -0.550 176.024 176.600 -0.043 0.000 0.877 62 E CA -0.967 55.371 56.400 -0.103 0.000 0.758 62 E CB 2.350 32.048 29.700 -0.002 0.000 1.170 62 E HN 0.808 9.168 8.360 -0.000 0.000 0.415 63 I N -0.330 120.186 120.570 -0.090 0.000 2.693 63 I HA 0.599 4.771 4.170 0.004 0.000 0.303 63 I C -0.725 175.395 176.117 0.005 0.000 1.025 63 I CA -0.882 60.441 61.300 0.039 0.000 1.086 63 I CB 1.931 40.025 38.000 0.157 0.000 1.268 63 I HN 0.233 8.443 8.210 -0.000 0.000 0.440 64 N N 4.571 123.293 118.700 0.037 0.000 2.296 64 N HA 0.642 5.384 4.740 0.004 0.000 0.294 64 N C -1.513 173.913 175.510 -0.139 0.000 1.033 64 N CA -0.227 52.808 53.050 -0.027 0.000 0.839 64 N CB 2.598 41.120 38.487 0.058 0.000 1.395 64 N HN 0.710 9.090 8.380 -0.000 0.000 0.479 65 F N -0.803 118.959 119.950 -0.315 0.000 2.711 65 F HA 0.595 5.123 4.527 0.003 0.000 0.313 65 F C -1.326 174.382 175.800 -0.153 0.000 1.141 65 F CA -1.090 56.620 58.000 -0.483 0.000 0.941 65 F CB 1.375 39.588 39.000 -1.311 0.000 1.349 65 F HN -0.014 8.286 8.300 -0.000 0.000 0.464 66 K N 1.864 122.359 120.400 0.158 0.000 2.345 66 K HA 0.593 4.915 4.320 0.004 0.000 0.255 66 K C -1.240 175.529 176.600 0.281 0.000 0.934 66 K CA -1.170 55.220 56.287 0.171 0.000 0.801 66 K CB 2.632 35.195 32.500 0.104 0.000 1.137 66 K HN 0.586 8.836 8.250 -0.000 0.000 0.424 67 V N 2.382 122.454 119.914 0.262 0.000 2.644 67 V HA -0.016 4.107 4.120 0.004 0.000 0.305 67 V C 1.442 177.594 176.094 0.098 0.000 1.053 67 V CA 1.894 64.257 62.300 0.105 0.000 1.186 67 V CB 0.269 32.083 31.823 -0.016 0.000 0.895 67 V HN 1.175 9.365 8.190 -0.000 0.000 0.490 68 G N 3.699 112.525 108.800 0.042 0.000 2.199 68 G HA2 -0.199 3.763 3.960 0.004 0.000 0.254 68 G HA3 -0.199 3.763 3.960 0.004 0.000 0.254 68 G C -0.016 174.926 174.900 0.070 0.000 0.982 68 G CA 0.206 45.335 45.100 0.048 0.000 0.632 68 G HN 0.723 9.013 8.290 -0.000 0.000 0.529 69 E N 0.883 121.152 120.200 0.116 0.000 2.176 69 E HA 0.407 4.759 4.350 0.004 0.000 0.267 69 E C -0.258 176.465 176.600 0.205 0.000 0.893 69 E CA -0.754 55.726 56.400 0.134 0.000 0.761 69 E CB 1.701 31.482 29.700 0.134 0.000 1.133 69 E HN 0.434 8.794 8.360 -0.000 0.000 0.409 70 E N 2.312 122.593 120.200 0.135 0.000 2.442 70 E HA 0.085 4.437 4.350 0.004 0.000 0.262 70 E C -0.671 176.084 176.600 0.258 0.000 1.004 70 E CA 0.651 57.119 56.400 0.112 0.000 0.928 70 E CB 0.326 30.037 29.700 0.019 0.000 0.937 70 E HN 0.289 8.649 8.360 -0.000 0.000 0.446 71 F N -0.572 119.385 119.950 0.010 0.000 2.664 71 F HA 0.480 5.009 4.527 0.003 0.000 0.317 71 F C -0.677 175.139 175.800 0.026 0.000 1.108 71 F CA -1.382 56.643 58.000 0.043 0.000 0.957 71 F CB 0.980 40.040 39.000 0.099 0.000 1.365 71 F HN 0.246 8.546 8.300 -0.000 0.000 0.475 72 E N 0.815 121.092 120.200 0.129 0.000 2.175 72 E HA 0.476 4.829 4.350 0.004 0.000 0.278 72 E C -0.948 175.703 176.600 0.085 0.000 0.969 72 E CA -0.341 56.061 56.400 0.004 0.000 0.796 72 E CB 1.552 31.276 29.700 0.042 0.000 1.104 72 E HN 0.856 9.216 8.360 -0.000 0.000 0.395 73 E N 3.054 123.239 120.200 -0.024 0.000 2.334 73 E HA 0.353 4.705 4.350 0.004 0.000 0.200 73 E C -0.760 175.845 176.600 0.009 0.000 0.855 73 E CA -0.913 55.519 56.400 0.054 0.000 0.882 73 E CB 1.082 30.855 29.700 0.121 0.000 1.993 73 E HN 0.379 8.739 8.360 -0.000 0.000 0.412 74 Q N 0.550 120.361 119.800 0.018 0.000 2.413 74 Q HA 0.357 4.700 4.340 0.004 0.000 0.276 74 Q C -0.802 175.205 176.000 0.011 0.000 1.099 74 Q CA -0.855 54.952 55.803 0.007 0.000 0.814 74 Q CB 2.377 31.123 28.738 0.013 0.000 1.379 74 Q HN 0.704 8.974 8.270 -0.000 0.000 0.436 75 T N -2.422 112.137 114.554 0.009 0.000 2.748 75 T HA 0.029 4.381 4.350 0.004 0.000 0.304 75 T C 1.158 175.875 174.700 0.029 0.000 1.041 75 T CA -0.419 61.695 62.100 0.023 0.000 1.033 75 T CB 0.622 69.496 68.868 0.010 0.000 0.995 75 T HN 0.409 8.649 8.240 -0.000 0.000 0.536 76 V N 1.257 121.197 119.914 0.043 0.000 2.469 76 V HA -0.129 3.994 4.120 0.004 0.000 0.251 76 V C 2.025 178.148 176.094 0.048 0.000 1.064 76 V CA 2.546 64.883 62.300 0.063 0.000 1.066 76 V CB -1.041 30.839 31.823 0.096 0.000 0.667 76 V HN 1.038 9.228 8.190 -0.000 0.000 0.461 77 D N -1.044 119.366 120.400 0.016 0.000 2.340 77 D HA 0.186 4.829 4.640 0.004 0.000 0.220 77 D C 1.401 177.705 176.300 0.005 0.000 1.039 77 D CA 0.910 54.910 54.000 -0.001 0.000 0.866 77 D CB 0.212 40.999 40.800 -0.022 0.000 0.913 77 D HN 0.709 9.079 8.370 -0.000 0.000 0.523 78 G N 0.743 109.550 108.800 0.012 0.000 2.144 78 G HA2 -0.257 3.706 3.960 0.004 0.000 0.218 78 G HA3 -0.257 3.706 3.960 0.004 0.000 0.218 78 G C 0.046 174.949 174.900 0.005 0.000 0.988 78 G CA -0.461 44.646 45.100 0.011 0.000 0.659 78 G HN 0.388 8.678 8.290 -0.000 0.000 0.522 79 R N 0.824 121.324 120.500 -0.000 0.000 2.357 79 R HA 0.449 4.792 4.340 0.004 0.000 0.296 79 R C -2.548 173.747 176.300 -0.009 0.000 1.052 79 R CA -1.752 54.345 56.100 -0.006 0.000 0.988 79 R CB 0.794 31.088 30.300 -0.011 0.000 1.025 79 R HN 0.080 8.350 8.270 -0.000 0.000 0.469 80 P HA -0.002 4.418 4.420 -0.000 0.000 0.268 80 P C -0.597 176.685 177.300 -0.031 0.000 1.204 80 P CA -0.333 62.758 63.100 -0.014 0.000 0.768 80 P CB 0.500 32.195 31.700 -0.008 0.000 0.842 81 C N 1.888 121.158 119.300 -0.049 0.000 3.173 81 C HA 0.651 5.113 4.460 0.004 0.000 0.310 81 C C -1.043 173.868 174.990 -0.131 0.000 1.306 81 C CA -1.103 57.867 59.018 -0.081 0.000 1.426 81 C CB 1.747 29.438 27.740 -0.081 0.000 1.800 81 C HN 0.258 8.488 8.230 -0.000 0.000 0.470 82 K N 2.003 122.312 120.400 -0.152 0.000 2.201 82 K HA 0.692 5.014 4.320 0.004 0.000 0.278 82 K C -0.202 176.199 176.600 -0.330 0.000 1.027 82 K CA 0.146 56.302 56.287 -0.217 0.000 0.909 82 K CB 1.751 34.164 32.500 -0.144 0.000 1.062 82 K HN 0.883 9.133 8.250 -0.000 0.000 0.465 83 S N 1.882 117.222 115.700 -0.600 0.000 2.566 83 S HA 0.652 5.124 4.470 0.004 0.000 0.298 83 S C -1.209 173.031 174.600 -0.599 0.000 1.083 83 S CA -0.755 57.010 58.200 -0.724 0.000 0.978 83 S CB 1.519 64.043 63.200 -1.126 0.000 1.073 83 S HN 0.386 8.696 8.310 -0.000 0.000 0.491 84 L N 2.805 123.796 121.223 -0.386 0.000 2.476 84 L HA 0.645 4.988 4.340 0.004 0.000 0.269 84 L C -1.481 175.212 176.870 -0.295 0.000 0.965 84 L CA -0.392 54.323 54.840 -0.209 0.000 0.845 84 L CB 1.632 43.597 42.059 -0.157 0.000 1.259 84 L HN 0.473 8.703 8.230 -0.000 0.000 0.403 85 V N 5.011 124.766 119.914 -0.266 0.000 2.435 85 V HA 0.615 4.737 4.120 0.004 0.000 0.290 85 V C -0.220 175.661 176.094 -0.356 0.000 1.030 85 V CA -0.655 61.363 62.300 -0.470 0.000 0.881 85 V CB 1.740 33.167 31.823 -0.660 0.000 0.983 85 V HN 0.727 8.917 8.190 -0.000 0.000 0.445 86 K N 2.866 123.035 120.400 -0.384 0.000 2.435 86 K HA 0.440 4.763 4.320 0.004 0.000 0.251 86 K C -1.501 174.927 176.600 -0.287 0.000 0.954 86 K CA -0.682 55.446 56.287 -0.265 0.000 0.820 86 K CB 2.371 34.795 32.500 -0.127 0.000 1.292 86 K HN 0.543 8.793 8.250 -0.000 0.000 0.436 87 W N 2.110 123.390 121.300 -0.033 0.000 2.303 87 W HA 0.061 4.724 4.660 0.005 0.000 0.318 87 W C 1.390 177.901 176.519 -0.014 0.000 1.362 87 W CA 0.199 57.538 57.345 -0.009 0.000 1.234 87 W CB 0.572 30.053 29.460 0.036 0.000 1.248 87 W HN 0.768 8.948 8.180 -0.000 0.000 0.546 88 E N 1.670 122.023 120.200 0.255 0.000 2.276 88 E HA -0.021 4.332 4.350 0.004 0.000 0.193 88 E C 0.492 177.194 176.600 0.171 0.000 0.983 88 E CA 0.856 57.349 56.400 0.154 0.000 0.861 88 E CB 0.417 30.171 29.700 0.089 0.000 0.817 88 E HN 0.399 8.759 8.360 -0.000 0.000 0.485 89 S N -1.018 114.828 115.700 0.244 0.000 2.661 89 S HA 0.077 4.549 4.470 0.004 0.000 0.268 89 S C 0.579 175.252 174.600 0.121 0.000 1.162 89 S CA -0.582 57.707 58.200 0.148 0.000 0.817 89 S CB 0.905 64.174 63.200 0.116 0.000 1.141 89 S HN 0.108 8.418 8.310 -0.000 0.000 0.477 90 E N 1.366 121.560 120.200 -0.010 0.000 2.204 90 E HA -0.170 4.183 4.350 0.004 0.000 0.195 90 E C 0.717 177.308 176.600 -0.015 0.000 0.990 90 E CA 1.636 57.946 56.400 -0.150 0.000 0.821 90 E CB -0.827 28.807 29.700 -0.110 0.000 0.750 90 E HN 0.733 9.093 8.360 -0.000 0.000 0.477 91 N N 0.061 118.852 118.700 0.152 0.000 2.205 91 N HA 0.068 4.810 4.740 0.004 0.000 0.201 91 N C -0.072 175.725 175.510 0.478 0.000 1.128 91 N CA -0.029 53.177 53.050 0.261 0.000 0.867 91 N CB 0.667 39.223 38.487 0.115 0.000 0.996 91 N HN -0.024 8.356 8.380 -0.000 0.000 0.503 92 K N 1.771 122.470 120.400 0.497 0.000 2.513 92 K HA 0.345 4.668 4.320 0.004 0.000 0.251 92 K C -1.394 175.413 176.600 0.346 0.000 0.939 92 K CA -0.660 55.872 56.287 0.409 0.000 0.793 92 K CB 1.262 33.899 32.500 0.228 0.000 1.241 92 K HN -0.036 8.214 8.250 -0.000 0.000 0.431 93 M N 2.568 122.214 119.600 0.077 0.000 2.578 93 M HA 0.611 5.093 4.480 0.004 0.000 0.321 93 M C -1.409 174.716 176.300 -0.292 0.000 1.182 93 M CA -0.950 54.188 55.300 -0.272 0.000 0.965 93 M CB 2.037 34.184 32.600 -0.755 0.000 1.694 93 M HN 0.314 8.604 8.290 -0.000 0.000 0.461 94 V N 2.208 121.885 119.914 -0.395 0.000 2.656 94 V HA 0.656 4.778 4.120 0.004 0.000 0.307 94 V C -1.678 174.012 176.094 -0.673 0.000 1.051 94 V CA -0.448 61.589 62.300 -0.438 0.000 0.893 94 V CB 1.843 33.518 31.823 -0.246 0.000 0.999 94 V HN 1.122 9.312 8.190 -0.000 0.000 0.426 95 C N 6.951 125.678 119.300 -0.955 0.000 2.319 95 C HA 0.734 5.196 4.460 0.004 0.000 0.323 95 C C -0.383 174.190 174.990 -0.695 0.000 1.277 95 C CA -0.471 57.894 59.018 -1.088 0.000 1.517 95 C CB 0.702 27.131 27.740 -2.186 0.000 2.206 95 C HN 0.951 9.181 8.230 -0.000 0.000 0.486 96 E N 4.038 123.961 120.200 -0.461 0.000 2.231 96 E HA 0.403 4.755 4.350 0.004 0.000 0.277 96 E C -0.726 175.703 176.600 -0.285 0.000 0.999 96 E CA -0.195 56.022 56.400 -0.306 0.000 0.827 96 E CB 1.656 31.226 29.700 -0.217 0.000 1.101 96 E HN 0.730 9.090 8.360 -0.000 0.000 0.393 97 Q N 1.049 120.726 119.800 -0.205 0.000 2.345 97 Q HA 0.493 4.835 4.340 0.004 0.000 0.268 97 Q C -0.554 175.369 176.000 -0.128 0.000 1.054 97 Q CA -0.679 55.020 55.803 -0.172 0.000 0.835 97 Q CB 2.823 31.495 28.738 -0.110 0.000 1.339 97 Q HN 0.172 8.442 8.270 -0.000 0.000 0.447 98 K N 2.538 122.863 120.400 -0.125 0.000 2.578 98 K HA 0.343 4.665 4.320 0.004 0.000 0.250 98 K C -1.148 175.404 176.600 -0.079 0.000 0.955 98 K CA -0.466 55.765 56.287 -0.093 0.000 0.825 98 K CB 1.077 33.520 32.500 -0.094 0.000 1.151 98 K HN 0.601 8.851 8.250 -0.000 0.000 0.432 99 L N 5.565 126.752 121.223 -0.059 0.000 2.525 99 L HA -0.040 4.302 4.340 0.004 0.000 0.278 99 L C 1.742 178.585 176.870 -0.044 0.000 1.218 99 L CA -0.003 54.809 54.840 -0.047 0.000 0.878 99 L CB 0.326 42.364 42.059 -0.036 0.000 1.127 99 L HN 0.727 8.957 8.230 -0.000 0.000 0.492 100 L N 2.341 123.540 121.223 -0.040 0.000 2.017 100 L HA -0.103 4.239 4.340 0.004 0.000 0.208 100 L C 0.734 177.589 176.870 -0.025 0.000 1.073 100 L CA 1.580 56.400 54.840 -0.032 0.000 0.745 100 L CB -0.257 41.787 42.059 -0.025 0.000 0.894 100 L HN 0.588 8.818 8.230 -0.000 0.000 0.432 101 K N -0.704 119.683 120.400 -0.022 0.000 2.397 101 K HA 0.521 4.843 4.320 0.004 0.000 0.253 101 K C -0.099 176.490 176.600 -0.018 0.000 0.932 101 K CA 0.098 56.375 56.287 -0.017 0.000 0.795 101 K CB 2.146 34.638 32.500 -0.013 0.000 1.159 101 K HN 0.163 8.413 8.250 -0.000 0.000 0.424 102 G N 2.239 111.028 108.800 -0.018 0.000 2.660 102 G HA2 -0.210 3.753 3.960 0.004 0.000 0.215 102 G HA3 -0.210 3.753 3.960 0.004 0.000 0.215 102 G C -1.053 173.835 174.900 -0.020 0.000 1.345 102 G CA -0.685 44.404 45.100 -0.017 0.000 0.877 102 G HN 0.577 8.867 8.290 -0.000 0.000 0.549 103 E N -1.013 119.175 120.200 -0.019 0.000 2.410 103 E HA 0.736 5.088 4.350 0.004 0.000 0.269 103 E C 0.240 176.827 176.600 -0.021 0.000 0.937 103 E CA -0.565 55.822 56.400 -0.021 0.000 0.793 103 E CB 2.154 31.842 29.700 -0.020 0.000 1.314 103 E HN 1.699 10.059 8.360 -0.000 0.000 0.447 104 G N 0.504 109.290 108.800 -0.022 0.000 2.340 104 G HA2 0.371 4.333 3.960 0.004 0.000 0.299 104 G HA3 0.371 4.333 3.960 0.004 0.000 0.299 104 G C -2.851 172.035 174.900 -0.023 0.000 1.291 104 G CA -0.874 44.213 45.100 -0.022 0.000 0.841 104 G HN 0.363 8.653 8.290 -0.000 0.000 0.500 105 P HA 0.277 4.697 4.420 -0.000 0.000 0.270 105 P C -0.413 176.872 177.300 -0.025 0.000 1.223 105 P CA -0.310 62.777 63.100 -0.022 0.000 0.785 105 P CB 0.593 32.281 31.700 -0.020 0.000 0.923 106 K N 1.499 121.883 120.400 -0.026 0.000 2.378 106 K HA 0.223 4.546 4.320 0.004 0.000 0.288 106 K C -0.242 176.341 176.600 -0.028 0.000 1.057 106 K CA -0.061 56.207 56.287 -0.033 0.000 0.971 106 K CB -0.067 32.413 32.500 -0.034 0.000 0.975 106 K HN 0.617 8.867 8.250 -0.000 0.000 0.475 107 T N 0.264 114.800 114.554 -0.030 0.000 2.885 107 T HA 0.619 4.971 4.350 0.004 0.000 0.285 107 T C -0.350 174.332 174.700 -0.029 0.000 1.019 107 T CA -0.811 61.281 62.100 -0.012 0.000 1.010 107 T CB 1.660 70.533 68.868 0.008 0.000 1.022 107 T HN 0.547 8.787 8.240 -0.000 0.000 0.466 108 S N 0.862 116.560 115.700 -0.004 0.000 2.688 108 S HA 0.860 5.332 4.470 0.004 0.000 0.275 108 S C -1.658 172.989 174.600 0.078 0.000 1.175 108 S CA -1.166 56.998 58.200 -0.061 0.000 0.818 108 S CB 1.481 64.605 63.200 -0.126 0.000 1.157 108 S HN 1.291 9.601 8.310 -0.000 0.000 0.482 109 W N -0.103 121.144 121.300 -0.089 0.000 3.074 109 W HA 0.721 5.384 4.660 0.004 0.000 0.332 109 W C -1.613 174.847 176.519 -0.099 0.000 1.253 109 W CA -0.488 56.811 57.345 -0.076 0.000 1.180 109 W CB 0.640 30.055 29.460 -0.075 0.000 1.445 109 W HN 1.187 9.367 8.180 -0.000 0.000 0.573 110 T N -0.713 114.040 114.554 0.332 0.000 2.883 110 T HA 0.787 5.139 4.350 0.004 0.000 0.301 110 T C -1.568 173.320 174.700 0.313 0.000 1.158 110 T CA -0.880 61.318 62.100 0.163 0.000 1.007 110 T CB 2.395 71.295 68.868 0.053 0.000 1.186 110 T HN 0.561 8.801 8.240 -0.000 0.000 0.499 111 L N 0.952 122.304 121.223 0.216 0.000 2.436 111 L HA 0.693 5.036 4.340 0.004 0.000 0.268 111 L C -0.673 176.373 176.870 0.293 0.000 0.974 111 L CA -0.682 54.284 54.840 0.210 0.000 0.826 111 L CB 2.300 44.445 42.059 0.143 0.000 1.291 111 L HN 0.907 9.137 8.230 -0.000 0.000 0.406 112 E N 3.606 123.980 120.200 0.291 0.000 2.272 112 E HA 0.448 4.801 4.350 0.004 0.000 0.269 112 E C -1.742 174.922 176.600 0.105 0.000 0.877 112 E CA -0.682 55.885 56.400 0.280 0.000 0.755 112 E CB 2.393 32.188 29.700 0.158 0.000 1.192 112 E HN 0.523 8.883 8.360 -0.000 0.000 0.422 113 L N 4.846 126.027 121.223 -0.071 0.000 2.255 113 L HA 0.299 4.642 4.340 0.004 0.000 0.289 113 L C 0.374 177.192 176.870 -0.087 0.000 1.046 113 L CA -0.372 54.295 54.840 -0.288 0.000 0.816 113 L CB 1.145 42.803 42.059 -0.668 0.000 1.197 113 L HN 0.744 8.974 8.230 -0.000 0.000 0.427 114 T N -0.559 113.979 114.554 -0.027 0.000 2.788 114 T HA 0.019 4.372 4.350 0.004 0.000 0.287 114 T C 1.058 175.767 174.700 0.014 0.000 1.007 114 T CA -0.451 61.657 62.100 0.013 0.000 1.005 114 T CB 0.941 69.829 68.868 0.033 0.000 1.012 114 T HN 0.630 8.870 8.240 -0.000 0.000 0.530 115 N N 0.111 118.823 118.700 0.020 0.000 2.309 115 N HA -0.137 4.605 4.740 0.004 0.000 0.182 115 N C 0.713 176.239 175.510 0.027 0.000 1.018 115 N CA 0.971 54.032 53.050 0.019 0.000 0.876 115 N CB -0.069 38.428 38.487 0.017 0.000 0.972 115 N HN 0.599 8.979 8.380 -0.000 0.000 0.434 116 D N -0.288 120.134 120.400 0.036 0.000 2.363 116 D HA 0.019 4.661 4.640 0.004 0.000 0.226 116 D C 1.039 177.379 176.300 0.066 0.000 1.020 116 D CA 0.673 54.699 54.000 0.044 0.000 0.892 116 D CB 0.107 40.933 40.800 0.043 0.000 0.900 116 D HN 0.440 8.810 8.370 -0.000 0.000 0.531 117 G N 1.730 110.579 108.800 0.081 0.000 2.149 117 G HA2 -0.258 3.705 3.960 0.004 0.000 0.235 117 G HA3 -0.258 3.705 3.960 0.004 0.000 0.235 117 G C -0.104 174.949 174.900 0.255 0.000 1.018 117 G CA -0.214 44.972 45.100 0.145 0.000 0.728 117 G HN 0.334 8.624 8.290 -0.000 0.000 0.508 118 E N -0.965 119.343 120.200 0.180 0.000 2.248 118 E HA 0.624 4.976 4.350 0.004 0.000 0.272 118 E C -0.330 176.309 176.600 0.064 0.000 1.008 118 E CA -0.998 55.526 56.400 0.207 0.000 0.856 118 E CB 1.963 31.741 29.700 0.129 0.000 1.120 118 E HN 0.200 8.560 8.360 -0.000 0.000 0.397 119 L N 3.311 124.516 121.223 -0.030 0.000 2.287 119 L HA 0.408 4.750 4.340 0.004 0.000 0.287 119 L C -1.234 175.649 176.870 0.021 0.000 1.022 119 L CA -0.099 54.572 54.840 -0.281 0.000 0.814 119 L CB 0.697 42.185 42.059 -0.951 0.000 1.217 119 L HN 0.441 8.671 8.230 -0.000 0.000 0.420 120 I N 4.767 125.360 120.570 0.038 0.000 2.336 120 I HA 0.393 4.565 4.170 0.004 0.000 0.292 120 I C -0.110 176.079 176.117 0.119 0.000 0.991 120 I CA -0.374 60.981 61.300 0.092 0.000 1.227 120 I CB 1.482 39.525 38.000 0.072 0.000 1.366 120 I HN 0.618 8.828 8.210 -0.000 0.000 0.466 121 E N 5.730 126.025 120.200 0.159 0.000 2.171 121 E HA 0.483 4.835 4.350 0.004 0.000 0.271 121 E C -1.029 175.649 176.600 0.130 0.000 0.916 121 E CA -0.530 55.961 56.400 0.152 0.000 0.774 121 E CB 1.694 31.515 29.700 0.201 0.000 1.128 121 E HN 0.685 9.045 8.360 -0.000 0.000 0.403 122 T N 1.731 116.372 114.554 0.145 0.000 2.908 122 T HA 0.671 5.024 4.350 0.004 0.000 0.290 122 T C -0.231 174.568 174.700 0.165 0.000 1.034 122 T CA -0.885 61.290 62.100 0.126 0.000 1.010 122 T CB 1.231 70.156 68.868 0.097 0.000 1.068 122 T HN 0.451 8.691 8.240 -0.000 0.000 0.481 123 M N 2.114 121.798 119.600 0.139 0.000 2.327 123 M HA 0.454 4.937 4.480 0.004 0.000 0.298 123 M C -1.019 175.343 176.300 0.104 0.000 1.065 123 M CA -0.563 54.830 55.300 0.154 0.000 0.916 123 M CB 2.884 35.574 32.600 0.149 0.000 1.630 123 M HN 0.736 9.026 8.290 -0.000 0.000 0.442 124 T N 1.943 116.548 114.554 0.085 0.000 2.841 124 T HA 0.811 5.163 4.350 0.004 0.000 0.283 124 T C -1.025 173.693 174.700 0.029 0.000 1.000 124 T CA -0.733 61.395 62.100 0.045 0.000 0.977 124 T CB 1.796 70.680 68.868 0.026 0.000 0.979 124 T HN 0.698 8.938 8.240 -0.000 0.000 0.446 125 A N 3.035 125.864 122.820 0.015 0.000 2.411 125 A HA 0.669 4.992 4.320 0.004 0.000 0.285 125 A C 0.292 177.873 177.584 -0.006 0.000 1.129 125 A CA -0.612 51.426 52.037 0.001 0.000 0.736 125 A CB 0.409 19.406 19.000 -0.004 0.000 1.186 125 A HN 0.806 8.956 8.150 -0.000 0.000 0.445 126 D N 1.684 122.078 120.400 -0.010 0.000 4.317 126 D HA -0.249 4.394 4.640 0.004 0.000 0.206 126 D C 0.263 176.558 176.300 -0.008 0.000 0.647 126 D CA 2.620 56.613 54.000 -0.012 0.000 1.051 126 D CB -0.531 40.261 40.800 -0.014 0.000 0.501 126 D HN 0.679 9.049 8.370 -0.000 0.000 0.419 127 D N -0.160 120.236 120.400 -0.007 0.000 2.431 127 D HA 0.290 4.932 4.640 0.004 0.000 0.213 127 D C -0.548 175.752 176.300 -0.000 0.000 1.130 127 D CA 0.013 54.011 54.000 -0.004 0.000 0.834 127 D CB 0.871 41.667 40.800 -0.005 0.000 0.985 127 D HN -0.016 8.354 8.370 -0.000 0.000 0.504 128 V N 1.179 121.093 119.914 0.000 0.000 2.435 128 V HA 0.422 4.544 4.120 0.004 0.000 0.290 128 V C -0.126 175.978 176.094 0.016 0.000 1.030 128 V CA -0.747 61.555 62.300 0.004 0.000 0.881 128 V CB 2.049 33.870 31.823 -0.004 0.000 0.983 128 V HN -0.214 7.976 8.190 -0.000 0.000 0.445 129 V N 4.030 123.958 119.914 0.023 0.000 2.444 129 V HA 0.309 4.432 4.120 0.004 0.000 0.294 129 V C -0.043 176.081 176.094 0.051 0.000 1.022 129 V CA -0.599 61.724 62.300 0.038 0.000 0.850 129 V CB 1.614 33.458 31.823 0.034 0.000 0.992 129 V HN 1.011 9.201 8.190 -0.000 0.000 0.426 130 C N 4.976 124.321 119.300 0.075 0.000 2.415 130 C HA 0.694 5.157 4.460 0.004 0.000 0.369 130 C C 0.678 175.719 174.990 0.085 0.000 1.279 130 C CA 0.282 59.360 59.018 0.100 0.000 1.886 130 C CB -0.270 27.572 27.740 0.169 0.000 2.468 130 C HN 0.964 9.194 8.230 -0.000 0.000 0.553 131 T N 6.247 120.838 114.554 0.062 0.000 2.824 131 T HA 0.450 4.802 4.350 0.004 0.000 0.282 131 T C -0.909 173.794 174.700 0.005 0.000 0.993 131 T CA -0.478 61.648 62.100 0.043 0.000 0.967 131 T CB 1.063 69.951 68.868 0.034 0.000 0.960 131 T HN 0.711 8.951 8.240 -0.000 0.000 0.441 132 K N 2.076 122.470 120.400 -0.009 0.000 2.397 132 K HA 0.709 5.032 4.320 0.004 0.000 0.253 132 K C -1.242 175.259 176.600 -0.166 0.000 0.932 132 K CA -0.842 55.363 56.287 -0.138 0.000 0.795 132 K CB 2.470 34.873 32.500 -0.162 0.000 1.159 132 K HN 0.282 8.532 8.250 -0.000 0.000 0.424 133 V N 3.676 123.416 119.914 -0.289 0.000 2.495 133 V HA 0.445 4.567 4.120 0.004 0.000 0.298 133 V C -1.145 174.775 176.094 -0.290 0.000 1.031 133 V CA -0.849 61.356 62.300 -0.158 0.000 0.871 133 V CB 0.722 32.514 31.823 -0.052 0.000 0.988 133 V HN 0.598 8.788 8.190 -0.000 0.000 0.432 134 Y N 2.885 123.222 120.300 0.062 0.000 2.562 134 Y HA 0.802 5.355 4.550 0.004 0.000 0.343 134 Y C 0.131 176.221 175.900 0.317 0.000 1.025 134 Y CA -1.176 57.032 58.100 0.179 0.000 1.082 134 Y CB 2.057 40.657 38.460 0.233 0.000 1.264 134 Y HN 0.524 8.804 8.280 -0.000 0.000 0.478 135 V N -1.167 119.054 119.914 0.512 0.000 2.864 135 V HA 0.651 4.774 4.120 0.004 0.000 0.314 135 V C -0.478 175.757 176.094 0.236 0.000 1.073 135 V CA -1.568 60.979 62.300 0.411 0.000 0.956 135 V CB 1.902 33.835 31.823 0.184 0.000 1.023 135 V HN 0.773 8.963 8.190 -0.000 0.000 0.435 136 R N 1.734 122.133 120.500 -0.170 0.000 2.442 136 R HA 0.296 4.639 4.340 0.004 0.000 0.291 136 R C 0.269 176.404 176.300 -0.276 0.000 1.069 136 R CA -0.050 55.669 56.100 -0.635 0.000 1.022 136 R CB 0.788 30.628 30.300 -0.768 0.000 0.976 136 R HN 0.966 9.236 8.270 -0.000 0.000 0.443 137 E N 0.000 120.052 120.200 -0.246 0.000 2.725 137 E HA 0.000 4.352 4.350 0.004 0.000 0.291 137 E CA 0.000 56.324 56.400 -0.127 0.000 0.976 137 E CB 0.000 29.653 29.700 -0.079 0.000 0.812 137 E HN 0.000 8.360 8.360 -0.000 0.000 0.440